ChemDB: Chemical Search
Download
Chemical ID: 5567445
Chemical ID:
5567445
Name [?]:
3-benzo[1,3]dioxol-5-yl-5-[(4-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole
SMILES [?]:
c1ccc(cc1)n2c(nnc2SCc3ccc(cc3)F)c4ccc5c(c4)OCO5
InChi [?]:
InChI=1/C22H16FN3O2S/c23-17-9-6-15(7-10-17)13-29-22-25-24-21(26(22)18-4-2-1-3-5-18)16-8-11-19-20(12-16)28-14-27-19/h1-12H,13-14H2
InChi Info:
AuxInfo=1/0/N:1,2,6,3,5,15,19,22,16,18,23,26,13,28,14,21,17,4,24,25,8,11,20,9,10,7,29,27,12/E:(2,3)(4,5)(6,7)(9,10)/rA:29nCCCCCCNCNNCSCCCCCCCFCCCCCCOCO/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;s7d10;s11;s12;s13;s14;d15;s16;d17;d14s18;s17;s8;s21;d22;s23;d24;d21s25;s25;s27;s24s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H16FN3O2S |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.0535 |
Area: | 600.126 |
Solvation: | -3.94964 |
Coulombic: | -35.3967 |
Bond Count [?]
All: | 33 |
Single: | 22 |
Double: | 11 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 405.446 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 6.99 |
LogP (Chemaxon): | 5.44 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|